(1R,4R,6R,9S,10S)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecane-9-carboxylic acid
| Internal ID | b578d331-2610-4352-b9d3-ece525111a58 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,4R,6R,9S,10S)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecane-9-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-14(2)8-10-9(13(16)17)4-5-12-15(3,18-12)7-6-11(10)14/h9-12H,4-8H2,1-3H3,(H,16,17)/t9-,10+,11+,12+,15+/m0/s1 |
| InChI Key | DMOOLKYASOPWDE-SVALRNSISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,4R,6R,9S,10S)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecane-9-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1r4r6r9s10s-41212-trimethyl-5-oxatricyclo820046dodecane-9-carboxylic-acid.jpg "2D Structure of (1R,4R,6R,9S,10S)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecane-9-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9804 | 98.04% |
| Caco-2 | + | 0.7203 | 72.03% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6374 | 63.74% |
| OATP2B1 inhibitior | - | 0.8493 | 84.93% |
| OATP1B1 inhibitior | + | 0.9402 | 94.02% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.8137 | 81.37% |
| P-glycoprotein inhibitior | - | 0.9038 | 90.38% |
| P-glycoprotein substrate | - | 0.9196 | 91.96% |
| CYP3A4 substrate | + | 0.6158 | 61.58% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8624 | 86.24% |
| CYP3A4 inhibition | - | 0.7781 | 77.81% |
| CYP2C9 inhibition | + | 0.5163 | 51.63% |
| CYP2C19 inhibition | - | 0.6140 | 61.40% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.8504 | 85.04% |
| CYP inhibitory promiscuity | - | 0.9786 | 97.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6374 | 63.74% |
| Eye corrosion | - | 0.8974 | 89.74% |
| Eye irritation | - | 0.9113 | 91.13% |
| Skin irritation | - | 0.6107 | 61.07% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7080 | 70.80% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5712 | 57.12% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5216 | 52.16% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6613 | 66.13% |
| Acute Oral Toxicity (c) | III | 0.6695 | 66.95% |
| Estrogen receptor binding | + | 0.6746 | 67.46% |
| Androgen receptor binding | + | 0.6441 | 64.41% |
| Thyroid receptor binding | + | 0.6507 | 65.07% |
| Glucocorticoid receptor binding | + | 0.7949 | 79.49% |
| Aromatase binding | - | 0.6608 | 66.08% |
| PPAR gamma | - | 0.6866 | 68.66% |
| Honey bee toxicity | - | 0.8715 | 87.15% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8837 | 88.37% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.56% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.68% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.11% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.93% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.60% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.46% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.25% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.04% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.21% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23650098 |
| LOTUS | LTS0067164 |
| wikiData | Q104985245 |